water potentials
About three weeks ago I posted a question regarding models (for use
in MD, MC, etc.) that incorporate water polarization. Unfortunately,
at the present time, there does not exist a model that can reproduce
solvent/solute physical properties. It does seem, however, that the
models that incoroprate polarization of water can reproduce water-water
physical properties.
There are a number of potentially good water-water models, most
of which have already been generalized to include polarization terms.
I would like to thank those who replied to my earlier questions. For
the benefit of those who are interestred, below is a short list of
recent references to water-water and some water-solute models.
At present I am thinking of generalizing such polarization
models to solute molecules. My particular interest is
in MD and MC simulations; if anyone should have any good suggestions/
references, I would welcome them.
Thanks in advance,
Wayne Sonnen
wsonnen ^at^ eagle.weselyan.edu
1) Michiel Sprik, et al
"Solvent polarization and hydration of the chlorine anion"
J. Phys. Chem. (1990), {\bf 94}, 6483-6488
2) James Cadwell, et al
"Implementation of nonadditive intermolecular potentials by
use of molecular dynamics: development of a water-water potential
and water-ion cluster interactions"
J. Am. Chem. Soc., (1990) {\112}, 9144-9147
3) Liem X. Dang, et al.
"Ion solvation in polarizable water: molecular dynamics
simulations"
J. Am. Chem. Soc., (1991) {\bf 113}, 2481-2486.
4) Xin Gui Zhao, et al.
"Molecular modeling of solvation Cl^{-}(D_{2}0)"
J. Chem. Phys. (1991) {\bf 94} 5544-5558
5) Peter Ahlstrom, et al.
"A molecular dynamics study of polarizable water"
Mol. Phys. (1989) {\bf 68}, 563-581.
6) William L. Jorgensen, et al.
"Comparison of simple potential functions for simulating liquid
water"
J. Chem. Phys. (1983), {\bf 79}, 926-935.
7) H. J. C. Berendsen, et al.
"The missing term in effective pair potentials"
J. Phys. Chem., (1987) {\bf 91}, 6269-6271.
8) G. Chafasinski, et al.
"Ab initio study of intermolecular potential of H_{2}0 trimer"
J. Chem. Phys., (1991) {\bf 94}, 2873-2883.
9) K. Ramnarayan, et al.
"The effect of polarization energy on the free energy perturbation
calculations"
J. Chem. Phys., (1990) {\bf 92}, 7057-7067.
10) U. Niesar, et al.
"Molecular dynamics simulations of liquid water using the NCC
ab initio potential"
J. Phys. Chem., (1990) {\bf 94}, 7949-7956.